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Photolumazine C

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID c864ca6c-eab4-41fa-85ab-beaef4f0f457
Taxonomy Organoheterocyclic compounds > Pteridines and derivatives
IUPAC Name 6-methyl-8-(2,3,4,5-tetrahydroxypentyl)-1H-pteridine-2,4,7-trione
SMILES (Canonical) CC1=NC2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O
SMILES (Isomeric) CC1=NC2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O
InChI InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20H,2-3H2,1H3,(H2,14,15,21,23)
InChI Key QCYVUUAIJUUUPI-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C12H16N4O7
Molecular Weight 328.28 g/mol
Exact Mass 328.10189886 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP -4.10
Atomic LogP (AlogP) -3.84
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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Photolumazine C
17879-89-9
7-Hydroxy-8-(1-D-ribityl)lumazine
SCHEMBL15604171
DTXSID90939118
6-methyl-8-(2,3,4,5-tetrahydroxypentyl)-1H-pteridine-2,4,7-trione
1-Deoxy-1-(2,4-dihydroxy-6-methyl-7-oxopteridin-8(7H)-yl)pentitol
D-Ribitol, 1-deoxy-1-(1,3,4,7-tetrahydro-6-methyl-2,4,7-trioxo-8(2H)-pteridinyl)-

2D Structure

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2D Structure of Photolumazine C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9103 91.03%
Caco-2 - 0.8762 87.62%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4228 42.28%
OATP2B1 inhibitior - 0.8571 85.71%
OATP1B1 inhibitior + 0.9435 94.35%
OATP1B3 inhibitior + 0.9437 94.37%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.6446 64.46%
P-glycoprotein inhibitior - 0.8888 88.88%
P-glycoprotein substrate - 0.7413 74.13%
CYP3A4 substrate + 0.5114 51.14%
CYP2C9 substrate - 0.8074 80.74%
CYP2D6 substrate - 0.8793 87.93%
CYP3A4 inhibition - 0.8676 86.76%
CYP2C9 inhibition - 0.8495 84.95%
CYP2C19 inhibition + 0.5527 55.27%
CYP2D6 inhibition - 0.9372 93.72%
CYP1A2 inhibition + 0.6525 65.25%
CYP2C8 inhibition - 0.9256 92.56%
CYP inhibitory promiscuity - 0.8844 88.44%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.6403 64.03%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9819 98.19%
Skin irritation - 0.7824 78.24%
Skin corrosion - 0.9437 94.37%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6776 67.76%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.7177 71.77%
skin sensitisation - 0.8705 87.05%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5181 51.81%
Acute Oral Toxicity (c) III 0.4457 44.57%
Estrogen receptor binding - 0.5810 58.10%
Androgen receptor binding - 0.6286 62.86%
Thyroid receptor binding - 0.6772 67.72%
Glucocorticoid receptor binding - 0.5506 55.06%
Aromatase binding - 0.5000 50.00%
PPAR gamma - 0.5474 54.74%
Honey bee toxicity - 0.9514 95.14%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.8100 81.00%
Fish aquatic toxicity - 0.7750 77.50%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.80% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.72% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.41% 99.23%
CHEMBL2581 P07339 Cathepsin D 91.61% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 89.55% 94.75%
CHEMBL255 P29275 Adenosine A2b receptor 89.53% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.53% 95.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.22% 93.10%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.75% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 85.69% 94.73%
CHEMBL2424504 P29375 Lysine-specific demethylase 5A 84.56% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.26% 94.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.89% 90.08%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.17% 96.90%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 3082122
LOTUS LTS0115098
wikiData Q82915562